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101.
On the Harary index for the characterization of chemical graphs 总被引:1,自引:0,他引:1
102.
Borstnik U Hodoscek M Janezic D 《Journal of chemical information and computer sciences》2004,44(2):359-364
In this article a procedure is derived to obtain a performance gain for molecular dynamics (MD) simulations on existing parallel clusters. Parallel clusters use a wide array of interconnection technologies to connect multiple processors together, often at different speeds, such as multiple processor computers and networking. It is demonstrated how to configure existing programs for MD simulations to efficiently handle collective communication on parallel clusters with processor interconnections of different speeds. 相似文献
103.
The effect of sample volume, tube length, tube diameter, peak height and sampling rate on the determination of phosphorus in acidic plant digests was investigated, and optimal conditions for the flow injection method are described. Sampling rates of 420 samples per hour were achieved without incurring problems from carryover of samples, and evidence was obtained that rates as high as 700 samples per hour are possible. The flow injection method was proved to be suitable for routine analyses and has obvious advantages over other automated or manual methods in sampling rate, simplicity of design and cost. 相似文献
104.
Charles L. Wilkins Milan Randić Sheldon M. Schuster Rodney S. Markin Steven Steiner Lonnie Dorgan 《Analytica chimica acta》1981,133(4):637-645
Characterization of molecular species based on the use of suitable graph invariants (graph paths, in particular) can provide a quantitative means of encoding structure; the technique is complementary to commoner approaches to studies of quantitative structure— activity relationships. Graph path encoding is here applied to quantitative studies of relationships between molecular structures and biological activity; the examples are the rates of various substrate reactions with hexoldnase, and the potential opiate-like activity of enkephalin analogs. 相似文献
105.
H. Langfelderová L'. Macášková K. Otrubová J. Gažo 《Journal of Thermal Analysis and Calorimetry》1986,31(5):1143-1151
The thermal decompositions of Cu(en)2(NCS)X. where X–=Cl–, Br–, NO
3
–
, BF
4
–
and ClO
4
–
, have been studied in comparison with the courses of Cu(en)2(SCN)2 and Cu(en)2X2 decomposition. It is shown that the presence of the thiocyanate group in the complexes Cu(en)2(NCS)X is the most important factor in the decomposition course, in agreement with the fact that the anions X– are not coordinated. or are only semicoordinated. Significant differences were found in the courses of thermal decomposition of two forms of Cu(en)2(NCS)(BF4) differing in the structure of their coordination polyhedra.
Zusammenfassung Die thermische Zersetzung von Cu(en)2(NCS)X (X=Cl Br, NO3, BF4 und ClO4) wurde untersucht und mit der von Cu(en2(SCN)2 und Cu(en)2X2 verglichem. Der den Verlauf der Zersetzung entscheidend bestimmende Faktor isi die Anw esenheit der Thiocyanat-Gruppe in den Cu(en)2(NCS)X-Komplexen, was in Übereinstimmung damit steht,. daß die Anionen X nicht oder nur teilweise koordiniert sind. Es wurden signifikante Unterschiedeim Verlauf der thermischen Zersetzung von zwei sich in der Struktur ihrer Kordinationspolyeder unter-, heidenden Formen von Cu(en)2(NCS)(BF4) gefunden.
Cu(en)2(NCS)X (X–=Cl–, Br–, NO 4 – , NO 3 – , BF4 ClO4, Cu(en)2(SCN)2 Cu(en)2(X)2. , Cu(en)2(NCS)X X Cu(en) (NCS)BF4 i .相似文献
106.
The solubility products for some rare earth hydroxides and their temperature dependence have been shown. Greater solubility is shown for larger atomic radii and for lower temperature. 相似文献
107.
Frkanec L Jokić M Makarević J Wolsperger K Zinić M 《Journal of the American Chemical Society》2002,124(33):9716-9717
The photoinduced gelation system based on 1 (non-gelling) to 2 (gelling) molecular photoisomerization in water results by microspheres (1) to gel fibers (2) transformation at the supramolecular level. 相似文献
108.
Oscillatory reaction was observed during liquid-phase oxidation of p-xylene in the presence of certain transition metal oxides as catalysts. Experimental conditions under which oscillations occur and parameters influencing this behavior are described.
, , , . - .相似文献
109.
The Flow Injection technique is shown to provide fast, reliable and sensitive methods for the determination of calcium in various aqueous as well as serum samples; spectrophotometric or potentiometric detection can be used. At sampling rates of 100–110 samples per hour, with 30-μl sample injections, high reproducibility of measurement and low reagent consumption are achieved in both methods. In the spectrophotometric method, the analytical readout is available within 12 s after sample injection at a total reagent consumption of 0.75 ml per analysis. The potentiometric measurement of the calcium activity in serum is placed on a reliable basis by alternating measurements of serum samples and aqueous standards without incurring any non-reproducible changes in potential between aqueous and serum solutions. This permits the simultaneous determination of pH and pCa, the analytical readout being available within XXX s of sample injection. The good agreement between the results obtained with the Flow Injection method and those attained by atomic absorption and EDTA titrations as well as pCa stat-measurements show that the new methods are potentially suitable for routine analysis. 相似文献
110.
The hybridization in several cyclic polyacetylene compounds has been calculated by the maximum overlap method, assuming planar and non-planar geometries of the molecules. In the planar configuration the hybrids describing the molecular skeleton deviate from the corresponding bond directions. We have a few “bent” bonds, but in contrast to the situation in small rings, here the deviation angles are negative, i.e., the hybrids point toward the inside of the ring. Non-planar structures in which acetylene groups are kept in a plane and CCH2 or CH2 groups are displaced out of the plane show less deviation from the bond directions of bent bonds. Furthermore, the deviation angles decrease with an increase in the out-of-plane displacement of methylene groups. Finally, when the angle of bending of the molecules approaches 50°, the deviation vanishes, predicting a puckered conformation for the molecules. Correlation between CC stretching vibration frequencies and the corresponding CC bond overlap is discussed. 相似文献